tert-butyl (1R,5S)-3-(2,7-dichloro-5-cyclopropyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C21H24Cl2FN5O2 — CID 166069205

About tert-butyl (1R,5S)-3-(2,7-dichloro-5-cyclopropyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1R,5S)-3-(2,7-dichloro-5-cyclopropyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 166069205) has the molecular formula C21H24Cl2FN5O2 and a molecular weight of 468.36 g/mol. Its IUPAC name is tert-butyl (1R,5S)-3-(2,7-dichloro-5-cyclopropyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,5S)-3-(2,7-dichloro-5-cyclopropyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 166069205
• Molecular Formula: C21H24Cl2FN5O2
• Molecular Weight: 468.36 g/mol
• Exact Mass: 467.13
• IUPAC Name: tert-butyl (1R,5S)-3-(2,7-dichloro-5-cyclopropyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CN(c1nc(Cl)nc3c(F)c(Cl)nc(C4CC4)c13)C2
• InChI: InChI=1S/C21H24Cl2FN5O2/c1-21(2,3)31-20(30)29-11-6-7-12(29)9-28(8-11)18-13-15(10-4-5-10)25-17(22)14(24)16(13)26-19(23)27-18/h10-12H,4-9H2,1-3H3/t11-,12+
• InChIKey: HVUOKZWKCUBJKJ-TXEJJXNPSA-N
• XLogP: 4.94
• TPSA: 71.45 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.36
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-3-(2,7-dichloro-5-cyclopropyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl (1R,5S)-3-(2,7-dichloro-5-cyclopropyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 166069205) is tert-butyl (1R,5S)-3-(2,7-dichloro-5-cyclopropyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl (1R,5S)-3-(2,7-dichloro-5-cyclopropyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl (1R,5S)-3-(2,7-dichloro-5-cyclopropyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CN(c1nc(Cl)nc3c(F)c(Cl)nc(C4CC4)c13)C2.

What is the InChIKey of tert-butyl (1R,5S)-3-(2,7-dichloro-5-cyclopropyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is HVUOKZWKCUBJKJ-TXEJJXNPSA-N. The full InChI is InChI=1S/C21H24Cl2FN5O2/c1-21(2,3)31-20(30)29-11-6-7-12(29)9-28(8-11)18-13-15(10-4-5-10)25-17(22)14(24)16(13)26-19(23)27-18/h10-12H,4-9H2,1-3H3/t11-,12+.

What are the key properties of tert-butyl (1R,5S)-3-(2,7-dichloro-5-cyclopropyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl (1R,5S)-3-(2,7-dichloro-5-cyclopropyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 468.36 g/mol, XLogP of 4.94, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,5S)-3-(2,7-dichloro-5-cyclopropyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 166069205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).